tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

C23H37BN2O4 — CID 166461383

IUPACtert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37BN2O4/c1-16-14-18(24-29-22(6,7)23(8,9)30-24)15-17(2)19(16)25-10-12-26(13-11-25)20(27)28-21(3,4)5/h14-15H,10-13H2,1-9H3
InChIKeyIUFRFHBFVZTVAT-UHFFFAOYSA-N
MW416.37 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate (PubChem CID 166461383) has the molecular formula C23H37BN2O4 and a molecular weight of 416.37 g/mol. Its IUPAC name is tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
PubChem CID166461383
Molecular FormulaC23H37BN2O4
Molecular Weight416.37 g/mol
Exact Mass416.28
IUPAC Nametert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37BN2O4/c1-16-14-18(24-29-22(6,7)23(8,9)30-24)15-17(2)19(16)25-10-12-26(13-11-25)20(27)28-21(3,4)5/h14-15H,10-13H2,1-9H3
InChIKeyIUFRFHBFVZTVAT-UHFFFAOYSA-N
XLogP3.66
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate (CID 166461383) is tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is IUFRFHBFVZTVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BN2O4/c1-16-14-18(24-29-22(6,7)23(8,9)30-24)15-17(2)19(16)25-10-12-26(13-11-25)20(27)28-21(3,4)5/h14-15H,10-13H2,1-9H3.
What are the key properties of tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 416.37 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166461383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).